ChemSpider 2D Image | Cimetidine | C10H16N6S

Cimetidine

  • Molecular FormulaC10H16N6S
  • Average mass252.339 Da
  • Monoisotopic mass252.115707 Da
  • ChemSpider ID2654

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Cyan-2-methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)guanidin [German] [ACD/IUPAC Name]
1-Cyan-3-methyl-2-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)guanidine [ACD/IUPAC Name]
1-Cyano-2-méthyl-3-(2-{[(4-méthyl-1H-imidazol-5-yl)méthyl]sulfanyl}éthyl)guanidine [French] [ACD/IUPAC Name]
1-Cyano-3-methyl-2-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)guanidine [ACD/IUPAC Name]
1-Cyano-3-méthyl-2-(2-{[(4-méthyl-1H-imidazol-5-yl)méthyl]sulfanyl}éthyl)guanidine [French] [ACD/IUPAC Name]
257-232-2 [EINECS]
51481-61-9 [RN]
Acinil [Trade name]
Brumetadina [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DRG 0150 [DBID]
MF0035500 [DBID]
SKF-92334 [DBID]
51481-61-91 [DBID]
80061L1WGD [DBID]
AIDS032970 [DBID]
AIDS-032970 [DBID]
amberlite@r ira-400 (cl), ion-exchange resin [DBID]
C4522_SIGMA [DBID]
CCRIS 3247 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR001370748]
    • Toxicity:

      Organic Compound; Amine; Nitrile; Ether; Amide; Drug; Enzyme Inhibitor; Analgesic; Adjuvant; Anti-Ulcer Agent; Histamine Antagonist; Histamine H2 Antagonist; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2810
    • Safety:

      60 LKT Labs [C3250]
      A02BA01 Wikidata Q409492
      H360 LKT Labs [C3250]
      IRRITANT Matrix Scientific 094221
      None LKT Labs [C3250]
      P261; P262 Biosynth Q-200856
      T Abblis Chemicals AB1009523
      T LKT Labs [C3250]
    • Target Organs:

      Histamine Receptor antagonist TargetMol T0797
    • Chemical Class:

      A member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1<element>H</element>-imidazol-4-yl)methyl] sulfanyl}ethyl group at position 3. It is a H<smallsub>2</smallsub>-receptor antagonist that inhibits the production of acid in stomach. ChEBI CHEBI:3699
    • Compound Source:

      synthetic Microsource [01500684]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0339]
      7-TM Receptors Tocris Bioscience 902
      Cimetidine is a histamine-2 (H2) receptor antagonist. MedChem Express
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-14289
      H2 antagonist, I1 agonist Tocris Bioscience 0902, 902
      Histamine H2 receptor TargetMol T0797
      Histamine H2 Receptors Tocris Bioscience 902
      Histamine Receptor MedChem Express HY-14289
      Histamine Receptors Tocris Bioscience 902
      Neuroscience TargetMol T0797
      Widely used H2 histamine antagonist which has more recently been described as an inverse agonist. Also a potent I1 imidazoline binding site ligand. Tocris Bioscience 0902, 902
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 476.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.8±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 70.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.69
Polar Surface Area: 114 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 198.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 8.36E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7426
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.215E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -13.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.5006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3340
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E-005 Pa (8.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6674 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  918.7
      Log Koc:  2.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.739E+011  hours   (4.058E+010 days)
    Half-Life from Model Lake : 1.062E+013  hours   (4.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91e-007       1.76         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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